Information card for entry 1556652

Structure parameters

• Formula: C39 H28 B F10 P
• Calculated formula: C39 H28 B F10 P
• SMILES: [B]1(C[C@@H]([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2C(=CCCC2)C1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B]1(C[C@H]([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2C(=CCCC2)C1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Borane-induced ring closure reaction of oligomethylene-linked bis-allenes
• Authors of publication: Tao, Xin; Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1542 - 1548
• a: 12.2953 ± 0.0003 Å
• b: 14.3056 ± 0.0003 Å
• c: 20.8746 ± 0.0005 Å
• α: 90°
• β: 100.3 ± 0.001°
• γ: 90°
• Cell volume: 3612.5 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No